Details of the Drug

General Information of Drug (ID: DM67RMX)

Drug Name
PMID27998201-Compound-19
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 629.6
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H33BrN2O6S
IUPAC Name
(4-bromophenyl) (E,3S)-5-methyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-1-ene-1-sulfonate
Canonical SMILES
CC(C)C[C@@H](/C=C/S(=O)(=O)OC1=CC=C(C=C1)Br)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C30H33BrN2O6S/c1-22(2)19-26(17-18-40(36,37)39-27-15-13-25(31)14-16-27)32-29(34)28(20-23-9-5-3-6-10-23)33-30(35)38-21-24-11-7-4-8-12-24/h3-18,22,26,28H,19-21H2,1-2H3,(H,32,34)(H,33,35)/b18-17+/t26-,28+/m1/s1
InChIKey
FMZWJWZKFKZMSS-FMPLDUIVSA-N
Cross-matching ID
PubChem CID
100951597
TTD ID
D0ZN3M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.